4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid

C27H24N2O6 — CID 58045034

IUPAC4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c30-24(18-6-8-19(9-7-18)27(33)34)22-23(17-4-2-1-3-5-17)29(26(32)25(22)31)20-12-10-16(11-13-20)21-14-15-35-28-21/h6-15,17,23,30H,1-5H2,(H,33,34)/b24-22-
InChIKeyNDFPVZSUNSBUCF-GYHWCHFESA-N
MW472.50 g/mol
LogP4.87
Rot. Bonds5

About 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid

4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid (PubChem CID 58045034) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid
PubChem CID58045034
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c30-24(18-6-8-19(9-7-18)27(33)34)22-23(17-4-2-1-3-5-17)29(26(32)25(22)31)20-12-10-16(11-13-20)21-14-15-35-28-21/h6-15,17,23,30H,1-5H2,(H,33,34)/b24-22-
InChIKeyNDFPVZSUNSBUCF-GYHWCHFESA-N
XLogP4.87
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid (CID 58045034) is 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid is O=C1C(=O)N(c2ccc(-c3ccon3)cc2)C(C2CCCCC2)/C1=C(/O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid?
The InChIKey is NDFPVZSUNSBUCF-GYHWCHFESA-N. The full InChI is InChI=1S/C27H24N2O6/c30-24(18-6-8-19(9-7-18)27(33)34)22-23(17-4-2-1-3-5-17)29(26(32)25(22)31)20-12-10-16(11-13-20)21-14-15-35-28-21/h6-15,17,23,30H,1-5H2,(H,33,34)/b24-22-.
What are the key properties of 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid?
4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid is sourced from PubChem (CID 58045034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).